A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations
Document Type
Article
Publication Date
11-1987
Publication Source
Inorganica Chimica Acta
Abstract
We have recently described our efforts to use molecular mechanics to investigate reaction profiles of some transition metal complexes [l]. In our approach, we factor the free energy of activation for the process of interest as: ΔGobs = ΔGstrain + ΔGCF+ΔGsolvation+...in which ΔGstrain, ΔGCF and ΔGsolvation are the strain energy, crystal field and solvation energy contributions to the observed free energy of activation, and ΔGint is the hypothetical free energy of activation for the process independent of these environmental factors.
Inclusive pages
15-16
ISBN/ISSN
0020-1693
Publisher
Elsevier
Volume
134
Peer Reviewed
yes
Issue
1
eCommons Citation
Brubaker, George R.; Chen-Xi, Shi; and Johnson, David W., "A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations" (1987). Chemistry Faculty Publications. 32.
https://ecommons.udayton.edu/chm_fac_pub/32
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